#define NUMSITES 3 
#define NUMDIMS 3 

typedef double prec; 
typedef float precf; 

//constant definitions
prec BOLTZMANN_C = 1.38065e-23;
prec VOLUME_CF = 1e-30;
prec PI =  3.1415926;
prec N_A =  6.022141e23;
prec ENERGY_CF = 4184.0/6.022141e23;

float3 *hAtom; 
float3 *dAtom;

int moveSelect; 
prec *d2body;
prec *h2body; 

float3 *dCM; 
float3 *refConfig; 
float3 box, box_old; 
int deviceID, nMolecules; 


string simulationType, nptSelect; 

//global variables
prec pot, potentialEnergy, drot, atomPressure, deltaLmax;
prec n, tempK, moveSize, dRm;
prec sumrho = 0.0;
int nSteps, stepCount = 0;

ofstream nvtLog, nptLog; 

prec SIGMA_OO, SIGMA_OC, SIGMA_CC;
prec EPS_OO, EPS_OC, EPS_CC;

int NBcount = 0;
int moveCountNPT=1, acceptCountNPT = 1;
char * suffix;

